Hi, Are you using the latest version of the code?
Jianxin From: Swetarekha Ram <swetarekharam at gmail.com<mailto:swetarekha...@gmail.com>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Sun, 19 Aug 2012 19:26:07 +0530 To: <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> Subject: [Wien] reg: dHvA affect Dear WIEN2k users, I am trying to use the SKEAF programme to calculate the de Haas?van Alphen frequencies from the band energy. I tried to explore the dHvA frequency. But I have some doubt. My system is cubic system. What actually I did: 1.Reading data from the bxsf file. 2. Number of interpolated k-points per single new cell side : 100 3. H-vector: a 4. Minimum allowed extremal Fermi surface : 0 (to allow all extremal frequencies) 5. set the parameters used for determining which orbits are multiple copies of one another and therefore should be averaged together: 0.01 (for default = 1%) 6. Maximum distance (fraction of RUC side length) between average coordinates for orbit averaging: 0.05 for default = 5% of RUC side lengths 7. Allow extremal orbits located near super-cell walls: n (no) After this I got the output as below : But I did not understand why it is repeating the results, and what is my actual frequency ? Theta(deg),Phi(deg),Freq(kT),mstar(me),Curv(kTA2),Type(+e-h),NumOrbCopy 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.000000, 90.000000, 1.198341E+00, 2.021696E-01, 3.241156E+01, 1.000, 36 0.000000, 90.000000, 2.711308E+00, 5.360993E-01, 3.452623E+00,-1.000, 36 0.000000, 90.000000, 2.819064E+00, 9.334585E-01, 5.781226E+02, 1.000, 12 0.000000, 90.000000, 3.196647E+00, 4.017080E-01, -8.835686E+01, 1.000, 27 0.000000, 90.000000, 5.510299E+00, 7.560004E-01, 6.851951E+02,-1.000, 12 0.000000, 90.000000, 6.176008E+00, 5.662643E-01, 1.599401E+02,-1.000, 27 [X] Can any one explain more details about this ? Previously I sent the same but I did not get any reply still. This time I am expecting some response. Thanking you -- Swetarekha Ram, Research Scholar, _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120819/8113da60/attachment.htm>